Tuning the Magnetic Properties of Cr₂TiC₂T_x through Surface Terminations: A Theoretical Study.

ABSTRACT: Recently, magnetic two-dimensional Cr₂TiC₂T_x MXenes with promising applications in spin electronics have been experimentally confirmed. However, the underlying magnetic mechanism needs to be further investigated. Along these lines, in this work, the magnetic properties of Cr₂TiC₂O_n/4F_2-n/4 and Cr₂TiC₂O_n/4 structures were simulated through first-principle calculations using the GGA+U approach. The values of 4.1 and 3.1 eV were calculated for the Hubbard U of Cr and Ti, respectively, by applying the linear response method. Interestingly, the Cr₂TiC₂O_n/4F_2-n/4-based configurations with low O content (n ≤ 4) exhibit antiferromagnetic b

SUBMITTER: Zhang S 

PROVIDER: S-EPMC9781736 | biostudies-literature | 2022 Dec

REPOSITORIES: biostudies-literature